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Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies

Jaszewski, Adrian; Petrie, Simon; Pace, Ronald; Stranger, Robert


Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations are reported on three sets of isomeric models of the {Mn4/Ca} water-oxidizing complex of photosystem II (PS II), which share the general formula [CaMn4O4(N2C3H4)(RCOO)6]qa.(H2O)n

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Chemistry, A European Journal
DOI: 10.1002/chem.201001996


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